#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002094
loop_
_publ_author_name
'Subramanium, Sri S.'
'Slaughter, LeGrande M.'
_publ_section_title
;
 Direct observation of a carbonylation reaction relevant to CO/alkene
 copolymerization in a methylpalladium carbonyl complex containing a
 bis(N-heterocyclic carbene) ligand
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6930
_journal_paper_doi               10.1039/b908689g
_journal_year                    2009
_chemical_formula_moiety         'C27 H31 N4 O Pd, C H2 Cl2, B F4'
_chemical_formula_sum            'C28 H33 B Cl2 F4 N4 O Pd'
_chemical_formula_weight         705.69
_chemical_name_common            (Pd(DIMesMe)(CO)(CH3))(BF4)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.273(4)
_cell_angle_beta                 101.577(4)
_cell_angle_gamma                96.190(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3442(5)
_cell_length_b                   14.0019(9)
_cell_length_c                   15.7474(10)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.71
_cell_volume                     1537.46(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (XP)'
_computing_publication_material  'Bruker SHELXTL (XCIF)'
_computing_structure_refinement  'Bruker SHELXTL (XL)'
_computing_structure_solution    'Bruker SHELXTL (XS)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21988
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.35
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.8069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_recrystallization_method
'slow diff of hexane into diethyl ether/dichloromethane soln'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.374
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+2.8491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                5179
_reflns_number_total             5799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908689g.txt
_cod_data_source_block           cmplx6_form1_lms195
_cod_original_cell_volume        1537.46(17)
_cod_database_code               7002094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.00434(3) 0.255107(17) 0.217061(16) 0.02541(10) Uani 1 1 d . . .
C1 C 0.1782(5) 0.1684(2) 0.1710(2) 0.0273(7) Uani 1 1 d . . .
C2 C 0.1305(5) 0.3661(2) 0.1727(2) 0.0286(7) Uani 1 1 d . . .
N1 N 0.2596(4) 0.0938(2) 0.19774(18) 0.0286(6) Uani 1 1 d . . .
C3 C 0.3761(5) 0.0601(3) 0.1430(2) 0.0345(8) Uani 1 1 d . . .
H3 H 0.4473 0.0079 0.1478 0.041 Uiso 1 1 calc R . .
C4 C 0.3694(5) 0.1148(3) 0.0822(2) 0.0350(8) Uani 1 1 d . . .
H4 H 0.4349 0.1094 0.0356 0.042 Uiso 1 1 calc R . .
N2 N 0.2485(4) 0.1806(2) 0.10044(17) 0.0280(6) Uani 1 1 d . . .
N3 N 0.1654(4) 0.4654(2) 0.20022(18) 0.0286(6) Uani 1 1 d . . .
N4 N 0.2120(4) 0.3483(2) 0.10244(17) 0.0292(6) Uani 1 1 d . . .
C5 C 0.2650(6) 0.5082(3) 0.1476(2) 0.0355(8) Uani 1 1 d . . .
H5 H 0.3052 0.5766 0.1540 0.043 Uiso 1 1 calc R . .
C6 C 0.2935(5) 0.4343(3) 0.0860(2) 0.0345(8) Uani 1 1 d . . .
H6 H 0.3573 0.4399 0.0399 0.041 Uiso 1 1 calc R . .
C7 C 0.1914(5) 0.2507(2) 0.0464(2) 0.0307(7) Uani 1 1 d . . .
H7A H 0.2701 0.2522 0.0023 0.037 Uiso 1 1 calc R . .
H7B H 0.0587 0.2295 0.0137 0.037 Uiso 1 1 calc R . .
C8 C -0.1411(6) 0.1420(3) 0.2588(3) 0.0470(10) Uani 1 1 d . . .
H8A H -0.0811 0.1436 0.3207 0.071 Uiso 1 1 calc R . .
H8B H -0.1336 0.0786 0.2211 0.071 Uiso 1 1 calc R . .
H8C H -0.2733 0.1500 0.2544 0.071 Uiso 1 1 calc R . .
C9 C -0.1941(6) 0.3286(3) 0.2538(3) 0.0407(9) Uani 1 1 d . . .
O1 O -0.3063(6) 0.3614(3) 0.2740(3) 0.0843(13) Uani 1 1 d . . .
C11 C 0.2319(5) 0.0503(2) 0.2710(2) 0.0279(7) Uani 1 1 d . . .
C12 C 0.1263(5) -0.0439(3) 0.2508(2) 0.0330(7) Uani 1 1 d . . .
C13 C 0.1114(5) -0.0879(3) 0.3209(3) 0.0359(8) Uani 1 1 d . . .
H13 H 0.0426 -0.1524 0.3087 0.043 Uiso 1 1 calc R . .
C14 C 0.1936(5) -0.0410(3) 0.4082(2) 0.0326(7) Uani 1 1 d . . .
C15 C 0.2937(5) 0.0526(2) 0.4256(2) 0.0292(7) Uani 1 1 d . . .
H15 H 0.3485 0.0855 0.4855 0.035 Uiso 1 1 calc R . .
C16 C 0.3170(4) 0.1004(2) 0.3579(2) 0.0263(7) Uani 1 1 d . . .
C17 C 0.0293(6) -0.0957(3) 0.1568(3) 0.0458(10) Uani 1 1 d . . .
H17A H 0.1233 -0.1171 0.1240 0.069 Uiso 1 1 calc R . .
H17B H -0.0401 -0.0505 0.1277 0.069 Uiso 1 1 calc R . .
H17C H -0.0584 -0.1533 0.1576 0.069 Uiso 1 1 calc R . .
C18 C 0.1715(6) -0.0922(3) 0.4825(3) 0.0418(9) Uani 1 1 d . . .
H18A H 0.0439 -0.0914 0.4922 0.063 Uiso 1 1 calc R . .
H18B H 0.2631 -0.0578 0.5371 0.063 Uiso 1 1 calc R . .
H18C H 0.1932 -0.1605 0.4663 0.063 Uiso 1 1 calc R . .
C19 C 0.4270(5) 0.2022(3) 0.3789(2) 0.0341(8) Uani 1 1 d . . .
H19A H 0.5255 0.2026 0.3451 0.051 Uiso 1 1 calc R . .
H19B H 0.4849 0.2219 0.4427 0.051 Uiso 1 1 calc R . .
H19C H 0.3425 0.2485 0.3626 0.051 Uiso 1 1 calc R . .
C21 C 0.1089(5) 0.5198(2) 0.2757(2) 0.0282(7) Uani 1 1 d . . .
C22 C -0.0478(5) 0.5672(3) 0.2604(3) 0.0360(8) Uani 1 1 d . . .
C23 C -0.1018(6) 0.6167(3) 0.3349(3) 0.0411(9) Uani 1 1 d . . .
H23 H -0.2087 0.6494 0.3266 0.049 Uiso 1 1 calc R . .
C24 C -0.0045(6) 0.6198(3) 0.4206(3) 0.0396(9) Uani 1 1 d . . .
C25 C 0.1531(6) 0.5735(3) 0.4325(2) 0.0375(8) Uani 1 1 d . . .
H25 H 0.2212 0.5759 0.4911 0.045 Uiso 1 1 calc R . .
C26 C 0.2141(5) 0.5235(2) 0.3606(2) 0.0321(7) Uani 1 1 d . . .
C27 C -0.1551(6) 0.5636(4) 0.1669(3) 0.0506(10) Uani 1 1 d . . .
H27A H -0.0803 0.6050 0.1389 0.076 Uiso 1 1 calc R . .
H27B H -0.2746 0.5880 0.1691 0.076 Uiso 1 1 calc R . .
H27C H -0.1798 0.4955 0.1322 0.076 Uiso 1 1 calc R . .
C28 C -0.0702(8) 0.6716(3) 0.5006(3) 0.0552(12) Uani 1 1 d . . .
H28A H -0.1635 0.7127 0.4814 0.083 Uiso 1 1 calc R . .
H28B H 0.0375 0.7132 0.5440 0.083 Uiso 1 1 calc R . .
H28C H -0.1270 0.6224 0.5279 0.083 Uiso 1 1 calc R . .
C29 C 0.3897(6) 0.4774(3) 0.3737(3) 0.0446(9) Uani 1 1 d . . .
H29A H 0.4469 0.4893 0.4374 0.067 Uiso 1 1 calc R . .
H29B H 0.4787 0.5065 0.3435 0.067 Uiso 1 1 calc R . .
H29C H 0.3585 0.4063 0.3487 0.067 Uiso 1 1 calc R . .
B1 B 0.6360(7) 0.2785(3) 0.9665(3) 0.0412(10) Uani 1 1 d . . .
F1 F 0.8004(4) 0.2999(2) 0.9410(2) 0.0705(9) Uani 1 1 d . . .
F2 F 0.6552(5) 0.2997(2) 1.05743(17) 0.0661(8) Uani 1 1 d . . .
F3 F 0.5633(4) 0.17883(18) 0.93184(17) 0.0615(7) Uani 1 1 d . . .
F4 F 0.5054(3) 0.33307(19) 0.93063(16) 0.0507(6) Uani 1 1 d . . .
C100 C 0.4865(6) 0.7957(3) 0.2623(3) 0.0479(10) Uani 1 1 d . . .
H101 H 0.5457 0.7512 0.2228 0.057 Uiso 1 1 calc R . .
H100 H 0.3648 0.8048 0.2268 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.63230(18) 0.90999(9) 0.30142(9) 0.0626(3) Uani 1 1 d . . .
Cl2 Cl 0.44514(16) 0.74055(8) 0.34881(7) 0.0491(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Pd1 C1 175.04(15) . . ?
C9 Pd1 C2 95.86(15) . . ?
C1 Pd1 C2 86.77(13) . . ?
C9 Pd1 C8 84.69(16) . . ?
C1 Pd1 C8 92.60(14) . . ?
C2 Pd1 C8 178.78(16) . . ?
N2 C1 N1 104.0(3) . . ?
N2 C1 Pd1 122.1(2) . . ?
N1 C1 Pd1 133.9(2) . . ?
N3 C2 N4 103.5(3) . . ?
N3 C2 Pd1 133.7(2) . . ?
N4 C2 Pd1 122.7(2) . . ?
C1 N1 C3 110.7(3) . . ?
C1 N1 C11 127.1(3) . . ?
C3 N1 C11 122.2(3) . . ?
C4 C3 N1 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C3 C4 N2 106.2(3) . . ?
C3 C4 H4 126.9 . . ?
N2 C4 H4 126.9 . . ?
C1 N2 C4 111.9(3) . . ?
C1 N2 C7 123.5(3) . . ?
C4 N2 C7 124.5(3) . . ?
C2 N3 C5 111.6(3) . . ?
C2 N3 C21 124.2(3) . . ?
C5 N3 C21 124.2(3) . . ?
C2 N4 C6 111.9(3) . . ?
C2 N4 C7 122.2(3) . . ?
C6 N4 C7 125.5(3) . . ?
C6 C5 N3 106.5(3) . . ?
C6 C5 H5 126.7 . . ?
N3 C5 H5 126.7 . . ?
C5 C6 N4 106.6(3) . . ?
C5 C6 H6 126.7 . . ?
N4 C6 H6 126.7 . . ?
N4 C7 N2 110.2(3) . . ?
N4 C7 H7A 109.6 . . ?
N2 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N2 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
Pd1 C8 H8A 109.5 . . ?
Pd1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Pd1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 Pd1 173.8(4) . . ?
C16 C11 C12 122.5(3) . . ?
C16 C11 N1 119.7(3) . . ?
C12 C11 N1 117.7(3) . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C17 120.6(3) . . ?
C11 C12 C17 122.0(3) . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 C18 121.3(3) . . ?
C13 C14 C18 119.9(3) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 117.2(3) . . ?
C15 C16 C19 120.8(3) . . ?
C11 C16 C19 122.0(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 122.8(3) . . ?
C26 C21 N3 118.7(3) . . ?
C22 C21 N3 118.5(3) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 C27 121.9(4) . . ?
C21 C22 C27 121.1(3) . . ?
C24 C23 C22 122.1(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 C28 120.3(4) . . ?
C23 C24 C28 120.9(4) . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 117.7(3) . . ?
C25 C26 C29 121.3(3) . . ?
C21 C26 C29 121.0(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 B1 F2 113.6(4) . . ?
F1 B1 F4 109.0(3) . . ?
F2 B1 F4 107.9(4) . . ?
F1 B1 F3 109.3(4) . . ?
F2 B1 F3 109.5(3) . . ?
F4 B1 F3 107.5(4) . . ?
Cl1 C100 Cl2 112.4(2) . . ?
Cl1 C100 H101 109.1 . . ?
Cl2 C100 H101 109.1 . . ?
Cl1 C100 H100 109.1 . . ?
Cl2 C100 H100 109.1 . . ?
H101 C100 H100 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C9 1.933(4) . ?
Pd1 C1 2.047(3) . ?
Pd1 C2 2.062(3) . ?
Pd1 C8 2.069(4) . ?
C1 N2 1.349(4) . ?
C1 N1 1.354(4) . ?
C2 N3 1.353(4) . ?
C2 N4 1.355(4) . ?
N1 C3 1.386(4) . ?
N1 C11 1.443(4) . ?
C3 C4 1.335(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.377(4) . ?
C4 H4 0.9500 . ?
N2 C7 1.461(4) . ?
N3 C5 1.387(4) . ?
N3 C21 1.441(4) . ?
N4 C6 1.379(5) . ?
N4 C7 1.449(4) . ?
C5 C6 1.339(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O1 1.059(5) . ?
C11 C16 1.394(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.382(5) . ?
C12 C17 1.507(5) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 C18 1.512(5) . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C19 1.502(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.391(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.392(5) . ?
C22 C27 1.512(5) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(6) . ?
C24 C28 1.519(5) . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 C29 1.499(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 F1 1.369(5) . ?
B1 F2 1.379(5) . ?
B1 F4 1.390(5) . ?
B1 F3 1.399(5) . ?
C100 Cl1 1.751(4) . ?
C100 Cl2 1.752(4) . ?
C100 H101 0.9900 . ?
C100 H100 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Pd1 C1 N2 -30.8(3) . . . . ?
C8 Pd1 C1 N2 148.2(3) . . . . ?
C2 Pd1 C1 N1 147.4(3) . . . . ?
C8 Pd1 C1 N1 -33.7(4) . . . . ?
C9 Pd1 C2 N3 35.2(4) . . . . ?
C1 Pd1 C2 N3 -149.1(3) . . . . ?
C9 Pd1 C2 N4 -146.0(3) . . . . ?
C1 Pd1 C2 N4 29.7(3) . . . . ?
N2 C1 N1 C3 -0.9(4) . . . . ?
Pd1 C1 N1 C3 -179.3(3) . . . . ?
N2 C1 N1 C11 -179.5(3) . . . . ?
Pd1 C1 N1 C11 2.1(5) . . . . ?
C1 N1 C3 C4 0.8(4) . . . . ?
C11 N1 C3 C4 179.5(3) . . . . ?
N1 C3 C4 N2 -0.3(4) . . . . ?
N1 C1 N2 C4 0.7(4) . . . . ?
Pd1 C1 N2 C4 179.4(2) . . . . ?
N1 C1 N2 C7 176.5(3) . . . . ?
Pd1 C1 N2 C7 -4.8(4) . . . . ?
C3 C4 N2 C1 -0.3(4) . . . . ?
C3 C4 N2 C7 -176.0(3) . . . . ?
N4 C2 N3 C5 0.5(4) . . . . ?
Pd1 C2 N3 C5 179.4(3) . . . . ?
N4 C2 N3 C21 -178.5(3) . . . . ?
Pd1 C2 N3 C21 0.4(5) . . . . ?
N3 C2 N4 C6 -0.7(4) . . . . ?
Pd1 C2 N4 C6 -179.8(2) . . . . ?
N3 C2 N4 C7 -173.4(3) . . . . ?
Pd1 C2 N4 C7 7.5(4) . . . . ?
C2 N3 C5 C6 -0.1(4) . . . . ?
C21 N3 C5 C6 178.9(3) . . . . ?
N3 C5 C6 N4 -0.3(4) . . . . ?
C2 N4 C6 C5 0.6(4) . . . . ?
C7 N4 C6 C5 173.0(3) . . . . ?
C2 N4 C7 N2 -54.4(4) . . . . ?
C6 N4 C7 N2 133.9(3) . . . . ?
C1 N2 C7 N4 53.5(4) . . . . ?
C4 N2 C7 N4 -131.3(3) . . . . ?
C1 N1 C11 C16 -75.9(4) . . . . ?
C3 N1 C11 C16 105.6(4) . . . . ?
C1 N1 C11 C12 107.1(4) . . . . ?
C3 N1 C11 C12 -71.4(4) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
N1 C11 C12 C13 175.6(3) . . . . ?
C16 C11 C12 C17 177.8(3) . . . . ?
N1 C11 C12 C17 -5.3(5) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C17 C12 C13 C14 -177.8(4) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C12 C13 C14 C18 179.5(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C18 C14 C15 C16 179.3(3) . . . . ?
C14 C15 C16 C11 1.0(5) . . . . ?
C14 C15 C16 C19 -179.9(3) . . . . ?
C12 C11 C16 C15 0.2(5) . . . . ?
N1 C11 C16 C15 -176.6(3) . . . . ?
C12 C11 C16 C19 -178.8(3) . . . . ?
N1 C11 C16 C19 4.3(5) . . . . ?
C2 N3 C21 C26 78.2(4) . . . . ?
C5 N3 C21 C26 -100.7(4) . . . . ?
C2 N3 C21 C22 -102.4(4) . . . . ?
C5 N3 C21 C22 78.7(4) . . . . ?
C26 C21 C22 C23 -2.5(5) . . . . ?
N3 C21 C22 C23 178.2(3) . . . . ?
C26 C21 C22 C27 178.3(4) . . . . ?
N3 C21 C22 C27 -1.0(5) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C27 C22 C23 C24 179.7(4) . . . . ?
C22 C23 C24 C25 1.1(6) . . . . ?
C22 C23 C24 C28 -178.1(4) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C28 C24 C25 C26 178.5(4) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C24 C25 C26 C29 177.2(4) . . . . ?
C22 C21 C26 C25 2.8(5) . . . . ?
N3 C21 C26 C25 -177.8(3) . . . . ?
C22 C21 C26 C29 -175.6(4) . . . . ?
N3 C21 C26 C29 3.8(5) . . . . ?
